Raman spectra and non-empirical calculations of dimethylformamide molecular clusters structure

被引：11

作者：

Hushvaktov, Hakim ^{[1
]}

Jumabaev, Abduvakhid ^{[1
]}

Doroshenko, Iryna ^{[2
]}

Absanov, Ahmad ^{[1
]}

机构：

[1] Samarkand State Univ, 15 Univ Blvd, Samarkand 140104, Uzbekistan

[2] Taras Shevchenko Natl Univ Kyiv, Volodymyrska Str 64-13, UA-01601 Kiev, Ukraine

来源：

VIBRATIONAL SPECTROSCOPY | 2021年 / 117卷

关键词：

Dimethylformamide; Hydrogen bond; Raman spectra; Molecular aggregation; Cluster; AB-INITIO; LIQUID DIMETHYLFORMAMIDE; FORCE-CONSTANTS; N; N-DIMETHYLFORMAMIDE; RELAXATION; DEPENDENCE; DYNAMICS; DFT; DMF;

D O I：

10.1016/j.vibspec.2021.103315

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

The article presents the results of a study on the formation of molecular clusters of dimethylformamide. The intermolecular interactions of isolated molecular clusters have been simulated by B3LYP/(6-31G++(d,p) method. It is shown that hydrogen bonding and resonant transfer of vibrational energy play an important role in the formation of molecular clusters by dimethylformamide molecules. Methyl and aldehyde groups of a DMF molecule act as proton donors in the formation of molecular clusters, C--O is a strong acceptor. It was shown that in solutions of DMF with water, an H-bond is formed between the oxygen of NCOH group and the hydrogen atom of water.

引用

页数：8

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